作　　者： (李传亮）; (郑飞）; (周锐）; (郭苗军）; (邱选兵）; (季文海）; (史维新）; (赖云忠）; (魏计林）;

机构地区： 太原科技大学应用科学学院,山西太原030024

出　　处： 《量子光学学报》 2017年第3期241-245,共5页

摘　　要： 基于相关一致基组aug-cc-pcV5Z,采用内收缩多参考组态相互作用方法对CP^+正离子5个Λ-S态(X^3Π,A^3Σ^-,a^1Π,b^1Σ^+和c^1Σ^-)以及考虑了自旋-轨道耦合效应后两个三重态(X^3Π,A^3Σ^-)分裂的五个Ω态的势能曲线做了从头计算。通过求解核运动的径向薛定谔方程,获得了这些电子态的光谱常数(T_e,R_e,ω_e,ω_eχ_e,B_e,α_e,D_e)。最后,对b^1Σ^+-a^1Π和A^3Σ^--X^3Π跃迁特性进行了讨论,并给出了它们跃迁偶极矩、Franck-Condon因子、辐射寿命τ。 Based on consistent basis set aug-cc-pcV5 Z,the potential curves of the five low-lying electronic states（X-3Π,A-3Σ--,a-1Π,b-1Σ-＋ and c-1Δ）of CP＋cation have been calculated with the internally contracted multi-reference configuration interaction approach.With the inclusion of Spin-Orbit coupling effect,there are fiveΩstates generated from two triplet states.The spectroscopic parameters of these electronic states are obtained by fitting the ro-vibrational levels that are acquired by solving the ro-vibrational Schr9 dinger equation.Finally,the electronic transition dipole moment matrix elements,Franck-Condon factors,and radiative lifetimes of b-1Σ＋-a-1 Π and A-3Σ---X-3 Πare calculated and discussed as well.

关 键 词： 正离子 组态相互作用方法 光谱常数 旋轨耦合